[2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid

C4H6Cl6O7P2 — CID 88724442

IUPAC[2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid
SMILESO=P(O)(O)C(OP(=O)(O)C(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl6O7P2/c5-3(6,7)1(11)19(15,16)17-2(4(8,9)10)18(12,13)14/h1-2,11H,(H,15,16)(H2,12,13,14)
InChIKeyCDXAYPQLJGOZIL-UHFFFAOYSA-N
MW440.75 g/mol
LogP2.75
Rot. Bonds4

About [2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid

[2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid (PubChem CID 88724442) has the molecular formula C4H6Cl6O7P2 and a molecular weight of 440.75 g/mol. Its IUPAC name is [2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid.

Molecular Properties

Compound Name[2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid
PubChem CID88724442
Molecular FormulaC4H6Cl6O7P2
Molecular Weight440.75 g/mol
Exact Mass437.77
IUPAC Name[2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid
SMILESO=P(O)(O)C(OP(=O)(O)C(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl6O7P2/c5-3(6,7)1(11)19(15,16)17-2(4(8,9)10)18(12,13)14/h1-2,11H,(H,15,16)(H2,12,13,14)
InChIKeyCDXAYPQLJGOZIL-UHFFFAOYSA-N
XLogP2.75
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.75
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid?
The IUPAC name of [2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid (CID 88724442) is [2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid.
What is the SMILES notation for [2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid?
The canonical SMILES for [2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid is O=P(O)(O)C(OP(=O)(O)C(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid?
The InChIKey is CDXAYPQLJGOZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl6O7P2/c5-3(6,7)1(11)19(15,16)17-2(4(8,9)10)18(12,13)14/h1-2,11H,(H,15,16)(H2,12,13,14).
What are the key properties of [2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid?
[2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid has a molecular weight of 440.75 g/mol, XLogP of 2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid is sourced from PubChem (CID 88724442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).